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State	Conformation	minimum conformation	conformer description	state description
1	1	no	C2V	²B₁
1	2	yes	CS	²A^'

	hartrees
Energy at 0K	-957.852820
Energy at 298.15K
HF Energy	-957.412483
Nuclear repulsion energy	125.136858

Mode Number	Symmetry	Frequency (cm^-1)	Scaled Frequency (cm^-1)
1	A₁	3254	3133
2	A₁	759	730
3	A₁	319	307
4	B₁	405i	390i
5	B₂	1281	1233
6	B₂	939	904

Atom	y (Å)	z (Å)
C1	0.000	0.673
H2	0.000	1.754
Cl3	1.484	-0.170
Cl4	-1.484	-0.170

	C1	H2	Cl3	Cl4
C1		1.0811	1.7066	1.7066
H2	1.0811		2.4298	2.4298
Cl3	1.7066	2.4298		2.9677
Cl4	1.7066	2.4298	2.9677

All results from a given calculation for CHCl₂ (dichloromethyl radical)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

	Computational Chemistry Comparison and Benchmark DataBase Release 22 (May 2022) Standard Reference Database 101 National Institute of Standards and Technology
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You are here: Calculated > Energy > Optimized > Energy

	hartrees
Energy at 0K	-957.853859
Energy at 298.15K	-957.854704
HF Energy	-957.414283
Nuclear repulsion energy	124.998699

Atom	x (Å)	y (Å)	z (Å)
C1	0.013	0.699	0.000
H2	-0.504	1.653	0.000
Cl3	0.013	-0.172	1.479
Cl4	0.013	-0.172	-1.479

	C1	H2	Cl3	Cl4
C1		1.0849	1.7165	1.7165
H2	1.0849		2.4054	2.4054
Cl3	1.7165	2.4054		2.9578
Cl4	1.7165	2.4054	2.9578

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	119.603		Cl3	C1	Cl4	120.795
Cl4	C1	H2	119.603

atom1	atom2	atom3	angle		atom1	atom2	atom3	angle
Cl3	C1	H2	116.507		Cl3	C1	Cl4	118.985
Cl4	C1	H2	116.507

All results from a given calculation for CHCl2 (dichloromethyl radical)

using model chemistry: QCISD(T)/6-311G*

States and conformations

Conformer 1 (C2V)

Conformer 2 (CS)

All results from a given calculation for CHCl₂ (dichloromethyl radical)